SUMMARY: In recent years, SWATH-MS has become the proteomic method of choice for data-independent-acquisition, as it enables high proteome coverage, accuracy and reproducibility. However, data analysis is convoluted and requires prior information and expert curation. Furthermore, as quantification is limited to a small set of peptides, potentially important biological information may be discarded. Here we demonstrate that deep learning can be used to learn discriminative features directly from raw MS data, eliminating hence the need of elaborate data processing pipelines. Using transfer learning to overcome sample sparsity, we exploit a collection of publicly available deep learning models already trained for the task of natural image classification. These models are used to produce feature vectors from each mass spectrometry (MS) raw image, which are later used as input for a classifier trained to distinguish tumor from normal prostate biopsies. Although the deep learning models were originally trained for a completely different classification task and no additional fine-tuning is performed on them, we achieve a highly remarkable classification performance of 0.876 AUC. We investigate different types of image preprocessing and encoding. We also investigate whether the inclusion of the secondary MS2 spectra improves the classification performance. Throughout all tested models, we use standard protein expression vectors as gold standards. Even with our naïve implementation, our results suggest that the application of deep learning and transfer learning techniques might pave the way to the broader usage of raw mass spectrometry data in real-time diagnosis. AVAILABILITY AND IMPLEMENTATION: The open source code used to generate the results from MS images is available on GitHub: https://ibm.biz/mstransc. The raw MS data underlying this article cannot be shared publicly for the privacy of individuals that participated in the study. Processed data including the MS images, their encodings, classification labels and results can be accessed at the following link: https://ibm.box.com/v/mstc-supplementary. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

SUMMARY: The advent of high-throughput technologies has provided researchers with measurements of thousands of molecular entities and enable the investigation of the internal regulatory apparatus of the cell. However, network inference from high-throughput data is far from being a solved problem. While a plethora of different inference methods have been proposed, they often lead to non-overlapping predictions, and many of them lack user-friendly implementations to enable their broad utilization. Here, we present Consensus Interaction Network Inference Service (COSIFER), a package and a companion web-based platform to infer molecular networks from expression data using state-of-the-art consensus approaches. COSIFER includes a selection of state-of-the-art methodologies for network inference and different consensus strategies to integrate the predictions of individual methods and generate robust networks. AVAILABILITY AND IMPLEMENTATION: COSIFER Python source code is available at https://github.com/PhosphorylatedRabbits/cosifer. The web service is accessible at https://ibm.biz/cosifer-aas. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Boolean models are a powerful abstraction for qualitative modeling of gene regulatory networks. With the recent availability of advanced high-throughput technologies, Boolean models have increasingly grown in size and complexity, posing a challenge for existing software simulation tools that have not scaled at the same speed. Field Programmable Gate Arrays (FPGAs) are powerful reconfigurable integrated circuits that can offer massive performance improvements. Due to their highly parallel nature, FPGAs are well suited to simulate complex molecular networks. We present here a new simulation framework for Boolean models, which first converts the model to Verilog, a standardized hardware description language, and then connects it to an execution core that runs on an FPGA coherently attached to a POWER8 processor. We report an order of magnitude speedup over a multi-threaded software simulation tool running on the same processor on a selection of Boolean models. Analysis on a T-cell large granular lymphocyte leukemia (T-LGL) demonstrates that our framework achieves consistent performance improvements resulting in new biological insights. In addition, we show that our solution allows to perform attractor detection at an unprecedented speed, exhibiting a speedup ranging from one to three orders of magnitude compared to alternative software solutions.